2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid

C26H37ClN2O2 — CID 70390908

IUPAC2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(Cl)(C(=O)O)C(C)CC)cc2)cn1
InChIInChI=1S/C26H37ClN2O2/c1-4-6-7-8-9-10-11-12-13-23-18-29-24(19-28-23)21-14-16-22(17-15-21)26(27,25(30)31)20(3)5-2/h14-20H,4-13H2,1-3H3,(H,30,31)
InChIKeyXLWWCNLJEUFOBC-UHFFFAOYSA-N
MW445.05 g/mol
LogP7.39
Rot. Bonds14

About 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid

2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid (PubChem CID 70390908) has the molecular formula C26H37ClN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
PubChem CID70390908
Molecular FormulaC26H37ClN2O2
Molecular Weight445.05 g/mol
Exact Mass444.25
IUPAC Name2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(Cl)(C(=O)O)C(C)CC)cc2)cn1
InChIInChI=1S/C26H37ClN2O2/c1-4-6-7-8-9-10-11-12-13-23-18-29-24(19-28-23)21-14-16-22(17-15-21)26(27,25(30)31)20(3)5-2/h14-20H,4-13H2,1-3H3,(H,30,31)
InChIKeyXLWWCNLJEUFOBC-UHFFFAOYSA-N
XLogP7.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid
CID 70391146
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
CID 56988947
2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 56981979
[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
CID 88646955
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
CID 70391287
4-(5-decylpyrazin-2-yl)-2-octylbenzoate
CID 23181177
[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
CID 67941418
1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
CID 67803241
(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
CID 18632556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The IUPAC name of 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid (CID 70390908) is 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid.
What is the SMILES notation for 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The canonical SMILES for 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid is CCCCCCCCCCc1cnc(-c2ccc(C(Cl)(C(=O)O)C(C)CC)cc2)cn1.
What is the InChIKey of 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The InChIKey is XLWWCNLJEUFOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O2/c1-4-6-7-8-9-10-11-12-13-23-18-29-24(19-28-23)21-14-16-22(17-15-21)26(27,25(30)31)20(3)5-2/h14-20H,4-13H2,1-3H3,(H,30,31).
What are the key properties of 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid has a molecular weight of 445.05 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid is sourced from PubChem (CID 70390908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).